(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid

C10H16N2O7S — CID 102885035

IUPAC(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7S/c1-6-5-20(18,19)3-2-12(6)10(17)11-7(9(15)16)4-8(13)14/h6-7H,2-5H2,1H3,(H,11,17)(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyFCUZBENEUPDBAN-MLWJPKLSSA-N
MW308.31 g/mol
LogP-1.26
Rot. Bonds4

About (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid

(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid (PubChem CID 102885035) has the molecular formula C10H16N2O7S and a molecular weight of 308.31 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid
PubChem CID102885035
Molecular FormulaC10H16N2O7S
Molecular Weight308.31 g/mol
Exact Mass308.07
IUPAC Name(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7S/c1-6-5-20(18,19)3-2-12(6)10(17)11-7(9(15)16)4-8(13)14/h6-7H,2-5H2,1H3,(H,11,17)(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyFCUZBENEUPDBAN-MLWJPKLSSA-N
XLogP-1.26
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid with MolForge

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Related Compounds

2-[(1,1-Dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid
CID 18917844
N-[(1,1-Dioxido-4-thiomorpholinyl)carbonyl]-L-valine
CID 54430752
2-(Ethylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 43164845
4-Methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 43208682
4-Methylsulfonyl-2-(propylcarbamoylamino)butanoic acid
CID 43210527
4-Methylsulfanyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 54975261
3-Methyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 54975262
4-Amino-4-oxo-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 54975313
(2S)-3-methyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 54975560
(2S)-4-methylsulfanyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 54975610
4-Hydroxy-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 54975706
2-[(1-Oxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
CID 54975806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid (CID 102885035) is (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid is CC1CS(=O)(=O)CCN1C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid?
The InChIKey is FCUZBENEUPDBAN-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16N2O7S/c1-6-5-20(18,19)3-2-12(6)10(17)11-7(9(15)16)4-8(13)14/h6-7H,2-5H2,1H3,(H,11,17)(H,13,14)(H,15,16)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid?
(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid has a molecular weight of 308.31 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 102885035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).